[3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate

C26H31NO4 — CID 91347950

IUPAC[3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)COC(=O)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C26H31NO4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)30-18-23(28)19-31-26(29)22-11-14-25-21(17-22)15-16-27-25/h9-17,27H,2-8,18-19H2,1H3
InChIKeyFAGLAXPOMQQPAL-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.88
Rot. Bonds13

About [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate

[3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate (PubChem CID 91347950) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate.

Molecular Properties

Compound Name[3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate
PubChem CID91347950
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Name[3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate
SMILESCCCCCCCCc1ccc(OCC(=O)COC(=O)c2ccc3[nH]ccc3c2)cc1
InChIInChI=1S/C26H31NO4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)30-18-23(28)19-31-26(29)22-11-14-25-21(17-22)15-16-27-25/h9-17,27H,2-8,18-19H2,1H3
InChIKeyFAGLAXPOMQQPAL-UHFFFAOYSA-N
XLogP5.88
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

hexyl 1H-indole-5-carboxylate
CID 90708672
[2-(4-nonoxyphenyl)-2-oxoethyl] 4-heptylbenzoate
CID 3104651
2-(4-nonylphenoxy)acetamide
CID 54388059
2-(4-octylphenoxy)acetic acid
CID 27145
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
tert-butyl 1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylate
CID 12992907
2-(4-hexylphenoxy)acetyl chloride
CID 86712364
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4-hexylphenoxy)benzoate
CID 142414889
6-O-methyl 2-O-(4-pentylphenyl) naphthalene-2,6-dicarboxylate
CID 611612
(4-methyl-2-oxopentyl) 4-(4-hexylphenyl)benzoate
CID 139798414
4-(diaminomethylideneamino)butyl 1H-indole-5-carboxylate
CID 162666897

Frequently Asked Questions

What is the IUPAC name of [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate?
The IUPAC name of [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate (CID 91347950) is [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate.
What is the SMILES notation for [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate?
The canonical SMILES for [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate is CCCCCCCCc1ccc(OCC(=O)COC(=O)c2ccc3[nH]ccc3c2)cc1.
What is the InChIKey of [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate?
The InChIKey is FAGLAXPOMQQPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-2-3-4-5-6-7-8-20-9-12-24(13-10-20)30-18-23(28)19-31-26(29)22-11-14-25-21(17-22)15-16-27-25/h9-17,27H,2-8,18-19H2,1H3.
What are the key properties of [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate?
[3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-octylphenoxy)-2-oxopropyl] 1H-indole-5-carboxylate is sourced from PubChem (CID 91347950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).